methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate

C18H26O4 — CID 101264188

IUPACmethyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate
SMILESCOC(=O)C(O)C1C[C@H](c2ccccc2)[C@@H](C(C)C)[C@H](C)O1
InChIInChI=1S/C18H26O4/c1-11(2)16-12(3)22-15(17(19)18(20)21-4)10-14(16)13-8-6-5-7-9-13/h5-9,11-12,14-17,19H,10H2,1-4H3/t12-,14+,15?,16-,17?/m0/s1
InChIKeyJODVSSWKTHZAJT-AMGPEOMCSA-N
MW306.40 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate

methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate (PubChem CID 101264188) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate
PubChem CID101264188
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate
SMILESCOC(=O)C(O)C1C[C@H](c2ccccc2)[C@@H](C(C)C)[C@H](C)O1
InChIInChI=1S/C18H26O4/c1-11(2)16-12(3)22-15(17(19)18(20)21-4)10-14(16)13-8-6-5-7-9-13/h5-9,11-12,14-17,19H,10H2,1-4H3/t12-,14+,15?,16-,17?/m0/s1
InChIKeyJODVSSWKTHZAJT-AMGPEOMCSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate (CID 101264188) is methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate is COC(=O)C(O)C1C[C@H](c2ccccc2)[C@@H](C(C)C)[C@H](C)O1.
What is the InChIKey of methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate?
The InChIKey is JODVSSWKTHZAJT-AMGPEOMCSA-N. The full InChI is InChI=1S/C18H26O4/c1-11(2)16-12(3)22-15(17(19)18(20)21-4)10-14(16)13-8-6-5-7-9-13/h5-9,11-12,14-17,19H,10H2,1-4H3/t12-,14+,15?,16-,17?/m0/s1.
What are the key properties of methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate?
methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate has a molecular weight of 306.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[(4S,5R,6S)-6-methyl-4-phenyl-5-propan-2-yloxan-2-yl]acetate is sourced from PubChem (CID 101264188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).